Materials Data on Ag2SnBiS4 by Materials Project

Abstract

Ag2SnBiS4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (2.87 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.79 Å) and two longer (2.82 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 2.79 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.79 Å) and two longer (2.84 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+, two equivalent Sn3+, and one Bi3+ atom to form SAg3Sn2Bi octahedra that share corners with six SAg3Sn2Bi octahedra and edges with twelve SAg3SnBi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three Ag1+, one Sn3+, and two equivalent Bi3+ atoms to form SAg3SnBi2 octahedra that share corners with six SAg3SnBi2 octahedra and edges with twelve SAg3Sn2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three Ag1+, two equivalent Sn3+, and one Bi3+ atom to form a mixture of corner and edge-sharing SAg3Sn2Bi octahedra. The corner-sharing octahedral tilt angles are 0°. The S–Bi bond length is 2.84 Å. In the fourth S2- site, S2- is bonded to three Ag1+, two equivalent Sn3+, and one Bi3+ atom to form a mixture of corner and edge-sharing SAg3Sn2Bi octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and one longer (2.82 Å) S–Ag bond lengths. Both S–Sn bond lengths are 2.79 Å. In the fifth S2- site, S2- is bonded to three Ag1+, one Sn3+, and two equivalent Bi3+ atoms to form SAg3SnBi2 octahedra that share corners with six SAg3SnBi2 octahedra and edges with twelve SAg3Sn2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.79 Å) and one longer (2.87 Å) S–Ag bond lengths. Both S–Bi bond lengths are 2.79 Å.